2-[4-(4-chlorobenzoyl)phenoxy]acetic acid

• ChemBase ID: 259249
• Molecular Formular: C15H11ClO4
• Molecular Mass: 290.69844
• Monoisotopic Mass: 290.03458651
• SMILES: C(=O)(c1ccc(OCC(=O)O)cc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H11ClO4/c16-12-5-1-10(2-6-12)15(19)11-3-7-13(8-4-11)20-9-14(17)18/h1-8H,9H2,(H,17,18)
• InChIKey: VXEQLPQDVNSOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorobenzoyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(4-chlorobenzoyl)phenoxyacetic acid
• Synonyms: 2-{4-[(4-chlorophenyl)carbonyl]phenoxy}acetic acid

Database IDs

• MDL Number: MFCD09044534
• PubChem SID: 164315159
• PubChem CID: 181716

CALCULATED PROPERTIES

• Polarizability: 28.750652 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.95363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8523096
• LogD (pH = 7.4): -0.12288827
• Log P: 3.3569555
• Molar Refractivity: 73.9861 cm^3

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.435

Product Information

• Purity: 95%